4-[5a,5b,8,8,11a-pentamethyl-3a-[[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]methyl]-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid

C44H64N2O3 — CID 78127269

About 4-[5a,5b,8,8,11a-pentamethyl-3a-[[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]methyl]-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid

4-[5a,5b,8,8,11a-pentamethyl-3a-[[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]methyl]-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid (PubChem CID 78127269) has the molecular formula C44H64N2O3 and a molecular weight of 669.01 g/mol. Its IUPAC name is 4-[5a,5b,8,8,11a-pentamethyl-3a-[[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]methyl]-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[5a,5b,8,8,11a-pentamethyl-3a-[[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]methyl]-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid
• PubChem CID: 78127269
• Molecular Formula: C44H64N2O3
• Molecular Weight: 669.01 g/mol
• Exact Mass: 668.49
• IUPAC Name: 4-[5a,5b,8,8,11a-pentamethyl-3a-[[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]methyl]-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid
• SMILES: C=C(C)C1CCC2(CNCCC(=O)N3CCCC3)CCC3(C)C(CCC4C5(C)CC=C(c6ccc(C(=O)O)cc6)C(C)(C)C5CCC43C)C12
• InChI: InChI=1S/C44H64N2O3/c1-29(2)32-16-22-44(28-45-25-19-37(47)46-26-8-9-27-46)24-23-42(6)34(38(32)44)14-15-36-41(5)20-17-33(30-10-12-31(13-11-30)39(48)49)40(3,4)35(41)18-21-43(36,42)7/h10-13,17,32,34-36,38,45H,1,8-9,14-16,18-28H2,2-7H3,(H,48,49)
• InChIKey: WWXJHMSSGQTRGY-UHFFFAOYSA-N
• XLogP: 9.64
• TPSA: 69.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.01
LogP ≤ 5	9.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[5a,5b,8,8,11a-pentamethyl-3a-[[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]methyl]-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid?

The IUPAC name of 4-[5a,5b,8,8,11a-pentamethyl-3a-[[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]methyl]-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid (CID 78127269) is 4-[5a,5b,8,8,11a-pentamethyl-3a-[[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]methyl]-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid.

What is the SMILES notation for 4-[5a,5b,8,8,11a-pentamethyl-3a-[[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]methyl]-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid?

The canonical SMILES for 4-[5a,5b,8,8,11a-pentamethyl-3a-[[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]methyl]-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid is C=C(C)C1CCC2(CNCCC(=O)N3CCCC3)CCC3(C)C(CCC4C5(C)CC=C(c6ccc(C(=O)O)cc6)C(C)(C)C5CCC43C)C12.

What is the InChIKey of 4-[5a,5b,8,8,11a-pentamethyl-3a-[[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]methyl]-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid?

The InChIKey is WWXJHMSSGQTRGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H64N2O3/c1-29(2)32-16-22-44(28-45-25-19-37(47)46-26-8-9-27-46)24-23-42(6)34(38(32)44)14-15-36-41(5)20-17-33(30-10-12-31(13-11-30)39(48)49)40(3,4)35(41)18-21-43(36,42)7/h10-13,17,32,34-36,38,45H,1,8-9,14-16,18-28H2,2-7H3,(H,48,49).

What are the key properties of 4-[5a,5b,8,8,11a-pentamethyl-3a-[[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]methyl]-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid?

4-[5a,5b,8,8,11a-pentamethyl-3a-[[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]methyl]-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid has a molecular weight of 669.01 g/mol, XLogP of 9.64, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5a,5b,8,8,11a-pentamethyl-3a-[[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]methyl]-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid is sourced from PubChem (CID 78127269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).